Mrv1909 12072117562D          

  4  3  0  0  0  0            999 V2000
   -0.7145   -0.6187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00489

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)

> <INCHI_KEY>
BDAGIHXWWSANSR-UHFFFAOYSA-N

> <FORMULA>
CH2O2

> <MOLECULAR_WEIGHT>
46.0254

> <EXACT_MASS>
46.005479308

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
5

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-5.3809461506439285e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
3.3726324710144535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
formic acid

> <ALOGPS_LOGP>
-0.47

> <JCHEM_LOGP>
-0.2720444223333333

> <ALOGPS_LOGS>
1.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.2691179843154865

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
8.1532

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.77e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
formic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET00489

> <NAME>
Formic acid

$$$$